ISSN:
0192-8651
Keywords:
atomic radii
;
solute cavity
;
solvation
;
electrostatics
;
solvent interaction potential
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
Atomic radii used to define the solute cavity in continuum-based methods are determined by reproducing the solvent-accessible surface defined as the loci of minima in a potential (solvent interaction potential) between the solute and a probe. This potential includes electrostatic interaction (ion-dipole, ion-quadrupole, and ion-induced dipole) terms as well as a Lennard-Jones energy term. The method alleviates the need to distinguish solute atoms in different chemical environments. These radii, when used in the calculation of solvation free energies, are shown to be superior to fixed atom-specific radii or to radii obtained from the electron isodensity surface from quantum-mechanical calculations. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 1482-1493, 1998
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
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